--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2021, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+/*! \internal \file
+ * \brief Implements GPU 3D FFT routines for hipSYCL via rocFFT.
+ *
+ * \author Andrey Alekseenko <al42and@gmail.com>
+ * \author Mark Abraham <mark.j.abraham@gmail.com>
+ *
+ * For hipSYCL, in order to call FFT APIs from the respective vendors
+ * using the same DeviceStream as other operations, a vendor extension
+ * called "custom operations" is used (see hipSYCL
+ * doc/enqueue-custom-operation.md). That effectively enqueues an
+ * asynchronous host-side lambda into the same queue. The body of the
+ * lambda unpacks the runtime data structures to get the native
+ * handles and calls the native FFT APIs.
+ *
+ * For a 3D FFT, rocFFT requires a working buffer which it allocates
+ * itself if not provided. This might be slow enough to be worth
+ * optimizing. This working buffer could be provided in advance by
+ * calling rocfft_plan_get_work_buffer_size, allocating a buffer that
+ * persists suitably, and then using
+ * rocfft_execution_info_set_work_buffer in a custom operation.
+ *
+ * hipSYCL queues operate at a higher level of abstraction than hip
+ * streams, with the runtime distributing work to the latter to
+ * balance load. It is possible to set the HIP stream in
+ * rocfft_execution_info, but then there is no guarantee that a
+ * subsequent queue item will run using the same stream. So we
+ * currently do not attempt to set the stream.
+ *
+ * \ingroup module_fft
+ */
+
+#include "gmxpre.h"
+
+#include "gpu_3dfft_sycl_rocfft.h"
+
+#include "gromacs/utility/enumerationhelpers.h"
+#include "gromacs/utility/exceptions.h"
+
+#include <vector>
+
+#include "gromacs/gpu_utils/device_stream.h"
+#include "gromacs/gpu_utils/devicebuffer.h"
+#include "gromacs/utility/exceptions.h"
+#include "gromacs/utility/gmxassert.h"
+
+#ifndef __HIPSYCL__
+# error This file can only be compiled with hipSYCL enabled
+#endif
+
+#if !defined HIPSYCL_PLATFORM_ROCM
+# error Only ROCM platform is supported for 3D FFT with hipSYCL
+#endif
+
+#include "rocfft.h"
+
+namespace gmx
+{
+
+namespace
+{
+
+//! Model the kinds of 3D FFT implemented
+enum class FftDirection : int
+{
+ RealToComplex,
+ ComplexToReal,
+ Count,
+};
+
+//! Strings that match enum rocfft_status_e in rocfft.h
+const std::array<const char*, rocfft_status_invalid_work_buffer + 1> c_rocfftErrorStrings = {
+ "success",
+ "failure",
+ "invalid argument value",
+ "invalid dimensions",
+ "invalid array type",
+ "invalid strides",
+ "invalid distance",
+ "invalid offset",
+ "invalid work buffer"
+};
+
+//! Helper for consistent error handling
+void handleFftError(rocfft_status result, const std::string& msg)
+{
+ if (result != rocfft_status_success)
+ {
+ if (result <= rocfft_status_invalid_work_buffer)
+ {
+ GMX_THROW(gmx::InternalError(gmx::formatString(
+ "%s: (error code %d - %s)\n", msg.c_str(), result, c_rocfftErrorStrings[result])));
+ }
+ else
+ {
+ GMX_THROW(gmx::InternalError(gmx::formatString("%s: (error code %d)\n", msg.c_str(), result)));
+ }
+ }
+}
+
+//! Helper for consistent error handling
+void handleFftError(rocfft_status result, const std::string& direction, const std::string& msg)
+{
+ if (result != rocfft_status_success)
+ {
+ handleFftError(result, msg + " doing " + direction);
+ }
+}
+
+//! Provides RAII-style initialization of rocFFT library
+class RocfftInitializer
+{
+public:
+ RocfftInitializer()
+ {
+ rocfft_status result;
+ result = rocfft_setup();
+ handleFftError(result, "rocfft_setup failure");
+ }
+ ~RocfftInitializer()
+ {
+ // No need to handle any errors in a destructor, and
+ // anyway one cannot throw.
+ rocfft_cleanup();
+ }
+};
+
+//! All the persistent data for planning an executing a 3D FFT
+struct RocfftPlan
+{
+ //! Describes details of the data layout
+ rocfft_plan_description description = nullptr;
+ //! High level information about the plan
+ rocfft_plan plan = nullptr;
+ //! Destructor
+ ~RocfftPlan()
+ {
+ // No need to handle any errors in a destructor,
+ // and anyway one cannot throw.
+ if (plan)
+ {
+ rocfft_plan_destroy(plan);
+ }
+ if (description)
+ {
+ rocfft_plan_description_destroy(description);
+ }
+ }
+};
+
+//! Helper struct to reduce repetitive code setting up a 3D FFT plan
+struct PlanSetupData
+{
+ //! Format of the input array (real or hermitian)
+ rocfft_array_type arrayType;
+ //! Strides through the input array for the three dimensions
+ std::array<size_t, DIM> strides;
+ //! Total size of the input array (including padding)
+ size_t totalSize;
+};
+
+//! Compute the stride through the real 1D array
+std::array<size_t, DIM> makeRealStrides(ivec realGridSizePadded)
+{
+ return { 1, size_t(realGridSizePadded[ZZ]), size_t(realGridSizePadded[ZZ] * realGridSizePadded[YY]) };
+};
+
+//! Compute the stride through the complex 1D array
+std::array<size_t, DIM> makeComplexStrides(ivec complexGridSizePadded)
+{
+ return { 1,
+ size_t(complexGridSizePadded[XX]),
+ size_t(complexGridSizePadded[XX] * complexGridSizePadded[YY]) };
+}
+
+//! Compute total grid size
+size_t computeTotalSize(ivec gridSize)
+{
+ return size_t(gridSize[XX] * gridSize[YY] * gridSize[ZZ]);
+}
+
+/*! \brief Prepare plans for the forward and reverse transformation.
+ *
+ * Because these require device-side allocations, some of them must be
+ * done in a SYCL queue. */
+RocfftPlan makePlan(const std::string& descriptiveString,
+ rocfft_transform_type transformType,
+ const PlanSetupData& inputPlanSetupData,
+ const PlanSetupData& outputPlanSetupData,
+ ArrayRef<const size_t> rocfftRealGridSize,
+ const DeviceStream& pmeStream)
+{
+ rocfft_plan_description description = nullptr;
+ rocfft_status result;
+ result = rocfft_plan_description_create(&description);
+ handleFftError(result, descriptiveString, "rocfft_plan_description_create failure");
+ result = rocfft_plan_description_set_data_layout(description,
+ inputPlanSetupData.arrayType,
+ outputPlanSetupData.arrayType,
+ // No offsets are needed
+ nullptr,
+ nullptr,
+ inputPlanSetupData.strides.size(),
+ inputPlanSetupData.strides.data(),
+ inputPlanSetupData.totalSize,
+ outputPlanSetupData.strides.size(),
+ outputPlanSetupData.strides.data(),
+ outputPlanSetupData.totalSize);
+ handleFftError(result, descriptiveString, "rocfft_plan_description_set_data_layout failure");
+
+ // The plan creation depends on the identity of the GPU device, so
+ // we make sure it is made in the same queue where it will be
+ // used. The stream for execution can be set at the same time.
+
+ // First set up device buffers to receive the rocfft status values
+ rocfft_plan plan = nullptr;
+ cl::sycl::buffer<rocfft_status, 1> resultPlanCreate(1);
+
+ // Submit the planning to the queue. This is necessary so that we
+ // can ensure that the allocations in the planning go to the right
+ // context.
+ {
+ auto queue = pmeStream.stream();
+ // Make a buffer that is a view of the existing memory for a
+ // plan.
+ cl::sycl::buffer<rocfft_plan, 1> planView =
+ cl::sycl::make_async_writeback_view(&plan, cl::sycl::range(1), queue);
+ queue.submit([&](cl::sycl::handler& cgh) {
+ // Make the necessary accessors
+ auto a_plan = planView.get_access(cgh, cl::sycl::write_only, cl::sycl::no_init);
+ auto a_resultPlanCreate =
+ resultPlanCreate.get_access(cgh, cl::sycl::write_only, cl::sycl::no_init);
+ cgh.hipSYCL_enqueue_custom_operation([=](cl::sycl::interop_handle& /*h*/) {
+ const int numBatches = 1;
+ // Unlike some other FFT APIs, in rocFFT the
+ // dimension of an FFT is the (vectorial) size
+ // of the problem (ie. rocfftRealGridSize), not
+ // the size of the input vector (which varies
+ // according to whether the input format is real
+ // or hermitian respectively for forward or
+ // reverse transforms).
+ a_resultPlanCreate[0] = rocfft_plan_create(&a_plan[0],
+ rocfft_placement_notinplace,
+ transformType,
+ rocfft_precision_single,
+ rocfftRealGridSize.size(),
+ rocfftRealGridSize.data(),
+ numBatches,
+ description);
+ });
+ });
+ }
+ // Check for errors that happened while running the hipSYCL custom
+ // operation.
+ handleFftError(
+ resultPlanCreate.get_host_access()[0], descriptiveString, "rocfft_plan_create failure");
+
+ return RocfftPlan{ description, plan };
+}
+
+} // namespace
+
+//! Impl class
+class Gpu3dFft::ImplSyclRocfft::Impl
+{
+public:
+ //! \copydoc Gpu3dFft::Impl::Impl
+ Impl(bool allocateGrids,
+ MPI_Comm comm,
+ ArrayRef<const int> gridSizesInXForEachRank,
+ ArrayRef<const int> gridSizesInYForEachRank,
+ const int nz,
+ bool performOutOfPlaceFFT,
+ const DeviceContext& context,
+ const DeviceStream& pmeStream,
+ ivec realGridSize,
+ ivec realGridSizePadded,
+ ivec complexGridSizePadded,
+ DeviceBuffer<float>* realGrid,
+ DeviceBuffer<float>* complexGrid);
+ /*! \brief Handle initializing the rocFFT library
+ *
+ * Make sure the library is initialized before the plans, etc. and
+ * not destructed before they are. */
+ RocfftInitializer init_;
+ //! Data for 3D FFT plans and execution
+ EnumerationArray<FftDirection, RocfftPlan> plans_;
+ //! Handle to the real grid buffer
+ cl::sycl::buffer<float, 1> realGrid_;
+ //! Handle to the complex grid buffer
+ cl::sycl::buffer<float, 1> complexGrid_;
+ /*! \brief Copy of PME stream
+ *
+ * This copy is guaranteed by the SYCL standard to work as if
+ * it was the original. */
+ cl::sycl::queue queue_;
+};
+
+Gpu3dFft::ImplSyclRocfft::Impl::Impl(bool allocateGrids,
+ MPI_Comm /*comm*/,
+ ArrayRef<const int> gridSizesInXForEachRank,
+ ArrayRef<const int> gridSizesInYForEachRank,
+ int /*nz*/,
+ bool performOutOfPlaceFFT,
+ const DeviceContext& /*context*/,
+ const DeviceStream& pmeStream,
+ ivec realGridSize,
+ ivec realGridSizePadded,
+ ivec complexGridSizePadded,
+ DeviceBuffer<float>* realGrid,
+ DeviceBuffer<float>* complexGrid) :
+ plans_{
+ makePlan("real-to-complex",
+ rocfft_transform_type_real_forward,
+ // input
+ PlanSetupData{ rocfft_array_type_real,
+ makeRealStrides(realGridSizePadded),
+ computeTotalSize(realGridSizePadded) },
+ // output
+ PlanSetupData{ rocfft_array_type_hermitian_interleaved,
+ makeComplexStrides(complexGridSizePadded),
+ computeTotalSize(complexGridSizePadded) },
+ // Note that rocFFT requires that we reverse the dimension order when planning
+ std::vector<size_t>{ size_t(realGridSize[ZZ]),
+ size_t(realGridSize[YY]),
+ size_t(realGridSize[XX]) },
+ pmeStream),
+ // For rocFFT, the complex-to-real setup is the logical
+ // converse of the real-to-complex. The PlanSetupData objects
+ // are the same, but used in the opposite sense of
+ // input/output.
+ makePlan("complex-to-real",
+ rocfft_transform_type_real_inverse,
+ // input
+ PlanSetupData{ rocfft_array_type_hermitian_interleaved,
+ makeComplexStrides(complexGridSizePadded),
+ computeTotalSize(complexGridSizePadded) },
+ // output
+ PlanSetupData{ rocfft_array_type_real,
+ makeRealStrides(realGridSizePadded),
+ computeTotalSize(realGridSizePadded) },
+ // Note that rocFFT requires that we reverse the dimension order when planning
+ std::vector<size_t>{ size_t(realGridSize[ZZ]),
+ size_t(realGridSize[YY]),
+ size_t(realGridSize[XX]) },
+ pmeStream),
+ },
+ realGrid_(*realGrid->buffer_.get()),
+ complexGrid_(*complexGrid->buffer_.get()),
+ queue_(pmeStream.stream())
+{
+ GMX_RELEASE_ASSERT(performOutOfPlaceFFT, "Only out-of-place FFT is implemented in hipSYCL");
+ GMX_RELEASE_ASSERT(allocateGrids == false, "Grids need to be pre-allocated");
+ GMX_RELEASE_ASSERT(gridSizesInXForEachRank.size() == 1 && gridSizesInYForEachRank.size() == 1,
+ "FFT decomposition not implemented with SYCL backend");
+}
+
+void Gpu3dFft::ImplSyclRocfft::perform3dFft(gmx_fft_direction dir, CommandEvent* /*timingEvent*/)
+{
+ GMX_RELEASE_ASSERT((dir == GMX_FFT_REAL_TO_COMPLEX) || (dir == GMX_FFT_COMPLEX_TO_REAL),
+ "Only real-to-complex and complex-to-real FFTs are implemented in hipSYCL");
+ FftDirection direction;
+ cl::sycl::buffer<float, 1>*inputGrid = nullptr, *outputGrid = nullptr;
+ if (dir == GMX_FFT_REAL_TO_COMPLEX)
+ {
+ direction = FftDirection::RealToComplex;
+ inputGrid = &impl_->realGrid_;
+ outputGrid = &impl_->complexGrid_;
+ }
+ else
+ {
+ direction = FftDirection::ComplexToReal;
+ inputGrid = &impl_->complexGrid_;
+ outputGrid = &impl_->realGrid_;
+ }
+ // Enqueue the 3D FFT work
+ impl_->queue_.submit([&](cl::sycl::handler& cgh) {
+ auto inputGridAccessor = inputGrid->get_access(cgh, cl::sycl::read_only, cl::sycl::no_init);
+ auto outputGridAccessor = outputGrid->get_access(cgh, cl::sycl::write_only, cl::sycl::no_init);
+ // Use a hipSYCL custom operation to access the native buffers
+ // needed to call rocFFT
+ cgh.hipSYCL_enqueue_custom_operation([=](cl::sycl::interop_handle& h) {
+ void* d_inputGrid = h.get_native_mem<cl::sycl::backend::hip>(inputGridAccessor);
+ void* d_outputGrid = h.get_native_mem<cl::sycl::backend::hip>(outputGridAccessor);
+ // Don't check results generated asynchronously,
+ // because we don't know what to do with them
+ rocfft_execute(impl_->plans_[direction].plan, &d_inputGrid, &d_outputGrid, nullptr);
+ });
+ });
+}
+
+Gpu3dFft::ImplSyclRocfft::ImplSyclRocfft(bool allocateGrids,
+ MPI_Comm comm,
+ ArrayRef<const int> gridSizesInXForEachRank,
+ ArrayRef<const int> gridSizesInYForEachRank,
+ const int nz,
+ bool performOutOfPlaceFFT,
+ const DeviceContext& context,
+ const DeviceStream& pmeStream,
+ ivec realGridSize,
+ ivec realGridSizePadded,
+ ivec complexGridSizePadded,
+ DeviceBuffer<float>* realGrid,
+ DeviceBuffer<float>* complexGrid) :
+ impl_(std::make_unique<Impl>(allocateGrids,
+ comm,
+ gridSizesInXForEachRank,
+ gridSizesInYForEachRank,
+ nz,
+ performOutOfPlaceFFT,
+ context,
+ pmeStream,
+ realGridSize,
+ realGridSizePadded,
+ complexGridSizePadded,
+ realGrid,
+ complexGrid))
+{
+}
+
+Gpu3dFft::ImplSyclRocfft::~ImplSyclRocfft() = default;
+
+} // namespace gmx
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2016,2017,2018,2019,2021, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+/*! \internal \file
+ * \brief Declares the GPU 3D FFT routines for hipSYCL via rocFFT.
+ *
+ * \author Mark Abraham <mark.j.abraham@gmail.com>
+ * \ingroup module_fft
+ */
+
+#ifndef GMX_FFT_GPU_3DFFT_SYCL_ROCFFT_H
+#define GMX_FFT_GPU_3DFFT_SYCL_ROCFFT_H
+
+#include <memory>
+
+#include "gromacs/fft/fft.h"
+#include "gromacs/gpu_utils/devicebuffer_datatype.h"
+#include "gromacs/gpu_utils/gputraits.h"
+#include "gromacs/utility/arrayref.h"
+#include "gromacs/utility/gmxmpi.h"
+#include "gpu_3dfft_impl.h"
+
+class DeviceContext;
+class DeviceStream;
+
+namespace gmx
+{
+
+/*! \internal \brief A 3D FFT wrapper class for performing R2C/C2R
+ * transforms using rocFFT for hipSYCL targetting ROCm devices.
+ */
+class Gpu3dFft::ImplSyclRocfft : public Gpu3dFft::Impl
+{
+public:
+ //! \copydoc Gpu3dFft::Impl::Impl
+ ImplSyclRocfft(bool allocateGrids,
+ MPI_Comm comm,
+ ArrayRef<const int> gridSizesInXForEachRank,
+ ArrayRef<const int> gridSizesInYForEachRank,
+ int nz,
+ bool performOutOfPlaceFFT,
+ const DeviceContext& context,
+ const DeviceStream& pmeStream,
+ ivec realGridSize,
+ ivec realGridSizePadded,
+ ivec complexGridSizePadded,
+ DeviceBuffer<float>* realGrid,
+ DeviceBuffer<float>* complexGrid);
+
+ //! \copydoc Gpu3dFft::Impl::~Impl
+ ~ImplSyclRocfft() override;
+
+ //! \copydoc Gpu3dFft::Impl::perform3dFft
+ void perform3dFft(gmx_fft_direction dir, CommandEvent* timingEvent) override;
+
+private:
+ class Impl;
+
+ std::unique_ptr<Impl> impl_;
+};
+
+} // namespace gmx
+
+#endif
* initializers, and we would not have to do so much useless copying
* during the unit tests below.
*/
-const double inputdata[] = {
+const double inputdata[500] = {
// print ",\n".join([",".join(["%4s"%(random.randint(-99,99)/10.,) for i in range(25)]) for j in range(20)])
-3.5, 6.3, 1.2, 0.3, 1.1, -5.7, 5.8, -1.9, -6.3, -1.4, 7.4, 2.4, -9.9, -7.2, 5.4, 6.1,
-1.9, -7.6, 1.4, -3.5, 0.7, 5.6, -4.2, -1.1, -4.4, -6.3, -7.2, 4.6, -3.0, -0.9, 7.2, 2.5,
checkRealGrid(realGridSize, realGridSizePadded, in_, outputRealGridValues);
}
-#if GMX_GPU_CUDA || GMX_GPU_OPENCL
+#if GMX_GPU_CUDA || GMX_GPU_OPENCL || (GMX_GPU_SYCL && GMX_SYCL_HIPSYCL)
TEST_F(FFTTest3D, GpuReal5_6_9)
{
// Ensure library resources are managed appropriately
int size = complexGridSizePadded[0] * complexGridSizePadded[1] * complexGridSizePadded[2];
int sizeInReals = size * 2;
+ GMX_RELEASE_ASSERT(sizeof(inputdata) / sizeof(inputdata[0]) >= size_t(sizeInReals),
+ "Size of inputdata is too small");
// Set up the complex grid. Complex numbers take twice the
// memory.
// Use std::copy to convert from double to real easily
std::copy(inputdata, inputdata + sizeInReals, in_.begin());
- // Allocate the device buffers
+ SCOPED_TRACE("Allocating the device buffers");
DeviceBuffer<float> realGrid, complexGrid;
allocateDeviceBuffer(&realGrid, in_.size(), deviceContext);
allocateDeviceBuffer(&complexGrid, complexGridValues.size(), deviceContext);
const FftBackend backend = FftBackend::Cufft;
# elif GMX_GPU_OPENCL
const FftBackend backend = FftBackend::Ocl;
+# elif GMX_GPU_SYCL
+# if GMX_SYCL_HIPSYCL
+ const FftBackend backend = FftBackend::SyclRocfft;
+# endif
# endif
const bool performOutOfPlaceFFT = true;
MPI_Comm comm = MPI_COMM_NULL;
checker.checkSequence(
complexGridValues.begin(), complexGridValues.end(), "ComplexGridAfterRealToComplex");
- // Do the back transform
+ // Clear the real grid input data for the FFT so we can
+ // compute the back transform into it and observe that it did
+ // the work expected.
+ std::vector<float> outputRealGridValues(in_.size());
+ copyToDeviceBuffer(&realGrid,
+ outputRealGridValues.data(),
+ 0,
+ outputRealGridValues.size(),
+ deviceStream,
+ GpuApiCallBehavior::Sync,
+ nullptr);
+
+ SCOPED_TRACE("Doing the back transform");
gpu3dFft.perform3dFft(GMX_FFT_COMPLEX_TO_REAL, timingEvent);
deviceStream.synchronize();
// Transfer the real grid back from the device
- std::vector<float> outputRealGridValues(in_.size());
copyFromDeviceBuffer(outputRealGridValues.data(),
&realGrid,
0,
checkRealGrid(realGridSize, realGridSizePadded, in_, outputRealGridValues);
+ SCOPED_TRACE("Cleaning up");
freeDeviceBuffer(&realGrid);
freeDeviceBuffer(&complexGrid);
}
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff